4-[2-methyl-2-(piperidin-1-yl)propyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase ID: 426298
• Molecular Formular: C18H32N4O
• Molecular Mass: 320.47288
• Monoisotopic Mass: 320.25761166
• SMILES: n1(nccc1)CC1OCCCN(CC(N2CCCCC2)(C)C)C1
• Canonical SMILES: CC(N1CCCCC1)(CN1CCCOC(C1)Cn1cccn1)C
• InChI: InChI=1S/C18H32N4O/c1-18(2,21-10-4-3-5-11-21)16-20-9-7-13-23-17(14-20)15-22-12-6-8-19-22/h6,8,12,17H,3-5,7,9-11,13-16H2,1-2H3
• InChIKey: LHLRBHZPBKTEFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-methyl-2-(piperidin-1-yl)propyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 4-[2-methyl-2-(piperidin-1-yl)propyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• Synonyms: 4-(2-methyl-2-piperidin-1-ylpropyl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.1924264
• LogD (pH = 7.4): -0.5875394
• Log P: 1.8871391
• Molar Refractivity: 105.8087 cm^3
• Polarizability: 36.968693 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.21
• LOG S: -3.27
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 5